5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-amine;2-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]butanamide

C30H26F6N10O3 — CID 87838177

IUPAC5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-amine;2-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]butanamide
SMILESCCC(C(N)=O)c1cnc(-n2c(C(F)(F)F)nc3cc(OC)ccc32)cn1.COc1ccc2c(c1)nc(C(F)(F)F)n2-c1cnc(N)cn1
InChIInChI=1S/C17H16F3N5O2.C13H10F3N5O/c1-3-10(15(21)26)12-7-23-14(8-22-12)25-13-5-4-9(27-2)6-11(13)24-16(25)17(18,19)20;1-22-7-2-3-9-8(4-7)20-12(13(14,15)16)21(9)11-6-18-10(17)5-19-11/h4-8,10H,3H2,1-2H3,(H2,21,26);2-6H,1H3,(H2,17,18)
InChIKeyDMZHQDJVSFAFOR-UHFFFAOYSA-N
MW688.59 g/mol
LogP5.25
Rot. Bonds7

About 5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-amine;2-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]butanamide

5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-amine;2-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]butanamide (PubChem CID 87838177) has the molecular formula C30H26F6N10O3 and a molecular weight of 688.59 g/mol. Its IUPAC name is 5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-amine;2-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]butanamide.

Molecular Properties

Compound Name5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-amine;2-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]butanamide
PubChem CID87838177
Molecular FormulaC30H26F6N10O3
Molecular Weight688.59 g/mol
Exact Mass688.21
IUPAC Name5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-amine;2-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]butanamide
SMILESCCC(C(N)=O)c1cnc(-n2c(C(F)(F)F)nc3cc(OC)ccc32)cn1.COc1ccc2c(c1)nc(C(F)(F)F)n2-c1cnc(N)cn1
InChIInChI=1S/C17H16F3N5O2.C13H10F3N5O/c1-3-10(15(21)26)12-7-23-14(8-22-12)25-13-5-4-9(27-2)6-11(13)24-16(25)17(18,19)20;1-22-7-2-3-9-8(4-7)20-12(13(14,15)16)21(9)11-6-18-10(17)5-19-11/h4-8,10H,3H2,1-2H3,(H2,21,26);2-6H,1H3,(H2,17,18)
InChIKeyDMZHQDJVSFAFOR-UHFFFAOYSA-N
XLogP5.25
TPSA174.77 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500688.59
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-amine;2-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]butanamide?
The IUPAC name of 5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-amine;2-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]butanamide (CID 87838177) is 5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-amine;2-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]butanamide.
What is the SMILES notation for 5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-amine;2-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]butanamide?
The canonical SMILES for 5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-amine;2-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]butanamide is CCC(C(N)=O)c1cnc(-n2c(C(F)(F)F)nc3cc(OC)ccc32)cn1.COc1ccc2c(c1)nc(C(F)(F)F)n2-c1cnc(N)cn1.
What is the InChIKey of 5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-amine;2-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]butanamide?
The InChIKey is DMZHQDJVSFAFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O2.C13H10F3N5O/c1-3-10(15(21)26)12-7-23-14(8-22-12)25-13-5-4-9(27-2)6-11(13)24-16(25)17(18,19)20;1-22-7-2-3-9-8(4-7)20-12(13(14,15)16)21(9)11-6-18-10(17)5-19-11/h4-8,10H,3H2,1-2H3,(H2,21,26);2-6H,1H3,(H2,17,18).
What are the key properties of 5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-amine;2-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]butanamide?
5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-amine;2-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]butanamide has a molecular weight of 688.59 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-amine;2-[5-[5-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]pyrazin-2-yl]butanamide is sourced from PubChem (CID 87838177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).